<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2122</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144151</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.7674"
                        y3="0.0000"
                        z3="-1.0145"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.7670"
                        y3="-0.0001"
                        z3="1.0144"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.2775"
                        y3="-1.0773"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2776"
                        y3="1.0773"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.2862"
                        y3="-0.0003"
                        z3="-0.7708"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.2858"
                        y3="0.0004"
                        z3="0.7713"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.1336"
                        y3="-1.5242"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.1337"
                        y3="1.5241"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1971"
                        y3="-0.7172"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1972"
                        y3="0.7172"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.3975"
                        y3="0.0000"
                        z3="-2.0389"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.3967"
                        y3="-0.0001"
                        z3="2.0386"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.8947"
                        y3="-1.9889"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.8948"
                        y3="1.9890"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.7720"
                        y3="-0.8917"
                        z3="-1.1803"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.7723"
                        y3="0.8905"
                        z3="-1.1811"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.7712"
                        y3="0.8918"
                        z3="1.1811"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.7718"
                        y3="-0.8904"
                        z3="1.1818"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.3044"
                        y3="-2.5980"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.3045"
                        y3="2.5980"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.1839"
                        y3="-1.1752"
                        z3="0.0006"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1840"
                        y3="1.1753"
                        z3="-0.0001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 12"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.107</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12/c1-2-4-8-9-5-6-10(8)7(9)3-1/h1-4,7-10H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3/rA:22CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2s5;s3;s4;s7;s8s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28566.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000144151.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000144151</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 4 5 11 3 4 6 12 7 13 8 14 6 15 16 17 18 9 19 10 20 10 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.5586 1.5587 1.5382 1.0891 1.5587 1.5587 1.5381 1.0891 1.4802 1.1009 1.4803 1.101 1.5421 1.0947 1.0946 1.0946 1.0946 1.335 1.0873 1.335 1.0874 1.4344 1.0879 1.0879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 3 4 4 5 3 3 3 4 4 6 1 1 1 2 2 7 1 1 1 2 2 8 1 1 1 6 6 15 2 2 2 5 5 17 3 3 9 4 4 10 7 7 10 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 5 11 5 11 11 4 6 12 6 12 12 2 7 13 7 13 13 2 8 14 8 14 14 6 15 16 15 16 16 5 17 18 17 18 18 9 19 19 10 20 20 10 21 21 9 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">87.4477 101.954 120.3505 101.9641 120.3578 118.9698 87.4428 101.9719 120.3595 101.9432 120.3535 118.9711 81.2118 120.5625 113.3406 120.5246 113.3368 106.5269 81.2095 120.5377 113.3433 120.5343 113.3481 106.53 99.1009 112.2765 112.2677 111.9979 111.9986 108.9894 99.1085 112.27 112.2636 112.002 111.995 108.9919 125.2351 116.611 118.154 125.2445 116.6041 118.1514 127.1958 117.911 114.8933 127.1844 117.9096 114.906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">4 4 4 5 5 5 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 4 4 4 12 12 12 1 1 2 2 13 13 1 1 2 2 14 14 1 1 1 15 15 15 16 16 16 3 3 19 19 4 4 20 20 7 7 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">2 7 13 2 7 13 2 7 13 2 8 14 2 8 14 2 8 14 6 15 16 6 15 16 6 15 16 1 7 13 1 7 13 1 7 13 1 8 14 1 8 14 1 8 14 5 17 18 5 17 18 5 17 18 9 19 9 19 9 19 10 20 10 20 10 20 2 17 18 2 17 18 2 17 18 10 21 10 21 9 22 9 22 8 22 8 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">34.9288 -85.4403 146.6357 -66.7642 172.8667 44.9427 158.9946 38.6255 -89.2986 -34.9297 85.4453 -146.6479 66.7529 -172.8721 -44.9653 -158.9891 -38.6142 89.2927 44.9845 -73.4117 163.3779 -44.9201 -163.3163 73.4734 -179.9781 61.6257 -61.5846 -34.9288 85.4785 -146.6397 66.7418 -172.8509 -44.9692 -158.989 -38.5817 89.3 34.9265 -85.452 146.6395 -66.7734 172.8482 44.9396 158.992 38.6136 -89.295 -44.9118 -163.3143 73.4801 44.987 -73.4155 163.3788 -179.981 61.6165 -61.5891 49.0842 -130.9234 -49.0912 130.9012 -179.9836 0.0088 -49.1073 130.9001 49.0547 -130.9379 179.9756 -0.0169 -0.0385 118.5647 -118.6316 118.5665 -122.8303 -0.0266 -118.6335 -0.0303 122.7734 -0.0197 179.9941 179.9881 0.0018 0.0133 -179.9942 -179.9942 -0.0017 0.0182 -179.9745 -179.9952 0.0121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3516 LenP2D= 13054.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 124 RedAO= T EigKep= 1.04D-03 NBF= 124</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 3 out of a maximum of 132</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="60">0.00526 0.01573 0.01602 0.01825 0.02118 0.02194 0.02223 0.02483 0.02529 0.02609 0.03115 0.03379 0.03387 0.03452 0.03554 0.03784 0.04072 0.04911 0.05349 0.05812 0.06129 0.06464 0.06518 0.07221 0.07334 0.08445 0.08748 0.09290 0.10098 0.13068 0.13095 0.16000 0.16000 0.16026 0.16131 0.18829 0.21681 0.21902 0.22000 0.23367 0.26134 0.27357 0.29376 0.33109 0.33221 0.33580 0.33992 0.34280 0.34284 0.34286 0.34772 0.34915 0.34941 0.35048 0.35054 0.35121 0.35461 0.39158 0.55897 0.57468</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.06455974D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00117964 0.00000243 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000258 0.00000198 0.00000198</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">3.00472 3.00471 2.93832 2.07579 3.00474 3.00476 2.93830 2.07579 2.84873 2.09041 2.84874 2.09040 2.98937 2.08716 2.08715 2.08716 2.08715 2.59101 2.07659 2.59101 2.07659 2.76803 2.07678 2.07678 1.54918 1.76221 2.10882 1.76216 2.10878 2.07275 1.54915 1.76217 2.10877 1.76221 2.10879 2.07279 1.41683 2.07340 1.97913 2.07319 1.97915 1.90436 1.41683 2.07323 1.97918 2.07332 1.97915 1.90435 1.72810 1.95811 1.95822 1.96452 1.96456 1.88868 1.72809 1.95812 1.95823 1.96452 1.96455 1.88867 2.22609 2.00977 2.04732 2.22611 2.00975 2.04733 2.19942 2.05675 2.02702 2.19942 2.05674 2.02702 0.57639 -1.48454 2.52695 -1.18515 3.03710 0.76541 2.77076 0.70983 -1.56187 -0.57638 1.48467 -2.52695 1.18521 -3.03692 -0.76536 -2.77079 -0.70974 1.56183 0.79288 -1.28336 2.86921 -0.79303 -2.86927 1.28330 3.14157 1.06533 -1.06528 -0.57638 1.48477 -2.52692 1.18521 -3.03683 -0.76533 -2.77073 -0.70958 1.56191 0.57638 -1.48459 2.52698 -1.18517 3.03705 0.76543 2.77071 0.70975 -1.56187 -0.79302 -2.86926 1.28331 0.79287 -1.28337 2.86919 3.14155 1.06531 -1.06531 0.83657 -2.30510 -0.83674 2.30478 -3.14159 -0.00007 -0.83686 2.30470 0.83642 -2.30521 3.14139 -0.00024 0.00009 2.07155 -2.07151 2.07154 -2.14019 -0.00006 -2.07150 -0.00004 2.14008 -0.00011 3.14151 3.14155 -0.00001 0.00007 -3.14158 -3.14148 0.00005 0.00015 -3.14138 -3.14147 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">0.00001 0.00001 -0.00010 0.00001 0.00001 0.00001 -0.00010 0.00001 -0.00084 -0.00042 -0.00085 -0.00042 0.00028 -0.00005 -0.00005 -0.00005 -0.00005 -0.00027 0.00019 -0.00027 0.00018 -0.00029 -0.00019 -0.00019 -0.00011 -0.00006 0.00007 -0.00006 0.00007 0.00003 -0.00011 -0.00006 0.00007 -0.00006 0.00007 0.00003 0.00016 -0.00017 -0.00003 -0.00017 -0.00003 0.00021 0.00016 -0.00017 -0.00003 -0.00017 -0.00003 0.00021 0.00002 -0.00004 -0.00005 0.00004 0.00004 0.00000 0.00002 -0.00004 -0.00005 0.00004 0.00004 0.00000 0.00044 -0.00018 -0.00025 0.00043 -0.00018 -0.00025 -0.00026 -0.00018 0.00044 -0.00026 -0.00018 0.00044 -0.00007 0.00006 -0.00004 0.00001 0.00014 0.00004 -0.00003 0.00010 0.00000 0.00007 -0.00006 0.00004 -0.00002 -0.00015 -0.00004 0.00003 -0.00010 0.00001 -0.00007 -0.00011 -0.00003 0.00008 0.00004 0.00011 0.00000 -0.00004 0.00004 0.00007 -0.00007 0.00004 -0.00001 -0.00015 -0.00004 0.00003 -0.00010 0.00000 -0.00007 0.00006 -0.00004 0.00001 0.00015 0.00004 -0.00003 0.00010 0.00000 0.00007 0.00003 0.00011 -0.00007 -0.00010 -0.00003 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 -0.00005 0.00000 0.00003 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">0.00069 0.00068 0.00111 0.00002 0.00068 0.00067 0.00111 0.00002 -0.00018 -0.00058 -0.00018 -0.00058 -0.00018 0.00036 0.00036 0.00036 0.00035 -0.00036 0.00055 -0.00036 0.00055 -0.00020 -0.00009 -0.00009 0.00079 -0.00009 0.00011 -0.00012 0.00010 -0.00053 0.00080 -0.00012 0.00010 -0.00009 0.00011 -0.00053 -0.00056 -0.00089 -0.00017 -0.00085 -0.00016 0.00188 -0.00055 -0.00087 -0.00017 -0.00086 -0.00018 0.00188 -0.00010 0.00079 0.00078 -0.00062 -0.00064 -0.00018 -0.00009 0.00079 0.00078 -0.00063 -0.00063 -0.00018 0.00178 -0.00060 -0.00118 0.00177 -0.00058 -0.00119 -0.00068 -0.00067 0.00135 -0.00067 -0.00067 0.00134 -0.00036 0.00104 -0.00075 -0.00038 0.00101 -0.00078 0.00038 0.00177 -0.00002 0.00036 -0.00104 0.00077 0.00042 -0.00098 0.00083 -0.00038 -0.00178 0.00004 0.00034 0.00078 -0.00013 -0.00044 0.00001 -0.00091 -0.00004 0.00041 -0.00050 0.00036 -0.00107 0.00077 0.00041 -0.00101 0.00082 -0.00039 -0.00181 0.00003 -0.00035 0.00105 -0.00076 -0.00038 0.00102 -0.00079 0.00038 0.00179 -0.00003 -0.00045 0.00000 -0.00091 0.00034 0.00079 -0.00013 -0.00003 0.00042 -0.00050 -0.00090 -0.00089 0.00089 0.00090 -0.00003 -0.00002 0.00092 0.00090 -0.00086 -0.00088 0.00003 0.00001 0.00006 0.00067 -0.00053 0.00067 0.00128 0.00007 -0.00053 0.00008 -0.00112 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">-0.00002 0.00003 -0.00116 0.00006 0.00002 -0.00004 -0.00116 0.00006 -0.00251 -0.00104 -0.00251 -0.00103 0.00107 -0.00037 -0.00037 -0.00037 -0.00037 -0.00025 0.00029 -0.00025 0.00029 -0.00082 -0.00051 -0.00050 -0.00087 -0.00070 0.00077 -0.00055 0.00079 0.00010 -0.00086 -0.00056 0.00079 -0.00070 0.00078 0.00008 0.00123 -0.00080 -0.00007 -0.00072 -0.00008 0.00048 0.00123 -0.00074 -0.00009 -0.00076 -0.00008 0.00049 0.00036 -0.00131 -0.00145 0.00127 0.00123 -0.00011 0.00036 -0.00131 -0.00145 0.00128 0.00124 -0.00011 0.00166 -0.00081 -0.00085 0.00165 -0.00079 -0.00085 -0.00116 -0.00104 0.00220 -0.00116 -0.00104 0.00220 -0.00060 -0.00034 -0.00018 0.00014 0.00040 0.00056 0.00007 0.00032 0.00048 0.00058 0.00028 0.00017 -0.00031 -0.00061 -0.00072 -0.00006 -0.00036 -0.00047 -0.00031 -0.00145 0.00072 0.00084 -0.00030 0.00187 0.00017 -0.00097 0.00120 0.00058 0.00023 0.00016 -0.00030 -0.00065 -0.00073 -0.00009 -0.00043 -0.00051 -0.00059 -0.00032 -0.00019 0.00015 0.00042 0.00055 0.00008 0.00036 0.00048 0.00083 -0.00031 0.00186 -0.00031 -0.00144 0.00073 0.00018 -0.00095 0.00122 0.00037 0.00037 -0.00029 -0.00029 0.00001 0.00001 -0.00023 -0.00024 0.00044 0.00043 0.00010 0.00009 -0.00029 -0.00109 0.00068 -0.00108 -0.00188 -0.00011 0.00068 -0.00012 0.00165 0.00004 0.00002 0.00004 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 -0.00004 -0.00006 -0.00003 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">0.00067 0.00071 -0.00006 0.00008 0.00070 0.00063 -0.00005 0.00008 -0.00268 -0.00162 -0.00270 -0.00161 0.00089 -0.00001 -0.00002 -0.00001 -0.00002 -0.00061 0.00084 -0.00061 0.00084 -0.00102 -0.00060 -0.00060 -0.00007 -0.00079 0.00087 -0.00067 0.00089 -0.00043 -0.00006 -0.00068 0.00089 -0.00079 0.00088 -0.00045 0.00067 -0.00169 -0.00024 -0.00158 -0.00023 0.00236 0.00067 -0.00161 -0.00026 -0.00163 -0.00026 0.00237 0.00026 -0.00052 -0.00066 0.00065 0.00059 -0.00029 0.00027 -0.00052 -0.00067 0.00065 0.00061 -0.00029 0.00343 -0.00140 -0.00203 0.00342 -0.00138 -0.00204 -0.00184 -0.00171 0.00354 -0.00183 -0.00171 0.00354 -0.00095 0.00069 -0.00094 -0.00024 0.00140 -0.00023 0.00045 0.00209 0.00046 0.00094 -0.00076 0.00095 0.00010 -0.00159 0.00011 -0.00044 -0.00213 -0.00043 0.00003 -0.00066 0.00059 0.00039 -0.00030 0.00095 0.00014 -0.00055 0.00070 0.00093 -0.00083 0.00092 0.00011 -0.00166 0.00010 -0.00047 -0.00224 -0.00048 -0.00094 0.00073 -0.00096 -0.00023 0.00144 -0.00024 0.00047 0.00214 0.00045 0.00038 -0.00031 0.00095 0.00003 -0.00065 0.00060 0.00015 -0.00054 0.00072 -0.00052 -0.00052 0.00060 0.00061 -0.00002 -0.00001 0.00068 0.00065 -0.00042 -0.00044 0.00013 0.00010 -0.00023 -0.00042 0.00015 -0.00041 -0.00060 -0.00003 0.00015 -0.00004 0.00053 0.00006 0.00003 0.00005 0.00002 -0.00006 -0.00004 -0.00004 -0.00001 -0.00006 -0.00008 -0.00002 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">3.00538 3.00543 2.93827 2.07587 3.00544 3.00539 2.93826 2.07587 2.84605 2.08879 2.84605 2.08879 2.99026 2.08715 2.08714 2.08715 2.08714 2.59040 2.07743 2.59040 2.07743 2.76701 2.07618 2.07618 1.54910 1.76141 2.10969 1.76149 2.10967 2.07233 1.54910 1.76149 2.10966 1.76142 2.10968 2.07235 1.41750 2.07171 1.97889 2.07161 1.97891 1.90672 1.41750 2.07162 1.97892 2.07169 1.97889 1.90672 1.72836 1.95760 1.95755 1.96517 1.96516 1.88838 1.72836 1.95760 1.95756 1.96517 1.96516 1.88838 2.22953 2.00837 2.04529 2.22953 2.00837 2.04529 2.19759 2.05504 2.03056 2.19759 2.05503 2.03056 0.57544 -1.48385 2.52601 -1.18539 3.03851 0.76518 2.77121 0.71192 -1.56141 -0.57545 1.48391 -2.52600 1.18531 -3.03851 -0.76524 -2.77123 -0.71187 1.56140 0.79290 -1.28403 2.86980 -0.79264 -2.86957 1.28426 -3.14148 1.06477 -1.06458 -0.57544 1.48394 -2.52600 1.18532 -3.03848 -0.76524 -2.77120 -0.71182 1.56143 0.57544 -1.48386 2.52602 -1.18539 3.03850 0.76519 2.77118 0.71189 -1.56142 -0.79264 -2.86957 1.28426 0.79290 -1.28403 2.86980 -3.14148 1.06477 -1.06459 0.83605 -2.30561 -0.83614 2.30539 3.14158 -0.00008 -0.83618 2.30535 0.83600 -2.30566 3.14152 -0.00014 -0.00014 2.07113 -2.07136 2.07112 -2.14079 -0.00009 -2.07135 -0.00009 2.14061 -0.00005 3.14154 -3.14158 0.00001 0.00001 3.14157 -3.14152 0.00004 0.00010 -3.14147 -3.14149 0.00013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000845 0.000159 0.005823 0.001180</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.116929e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 4 5 11 3 4 6 12 7 13 8 14 6 15 16 17 18 9 19 10 20 10 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.59 1.59 1.5549 1.0985 1.59 1.5901 1.5549 1.0985 1.5075 1.1062 1.5075 1.1062 1.5819 1.1045 1.1045 1.1045 1.1045 1.3711 1.0989 1.3711 1.0989 1.4648 1.099 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0008|-DE/DX =   -0.0004|-DE/DX =   -0.0008|-DE/DX =   -0.0004|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 3 4 4 5 3 3 3 4 4 6 1 1 1 2 2 7 1 1 1 2 2 8 1 1 1 6 6 15 2 2 2 5 5 17 3 3 9 4 4 10 7 7 10 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 5 11 5 11 11 4 6 12 6 12 12 2 7 13 7 13 13 2 8 14 8 14 14 6 15 16 15 16 16 5 17 18 17 18 18 9 19 19 10 20 20 10 21 21 9 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">88.7613 100.9671 120.8266 100.9642 120.824 118.76 88.76 100.9648 120.8237 100.967 120.8248 118.7624 81.1784 118.7971 113.3957 118.7849 113.3967 109.1115 81.1781 118.7874 113.3987 118.7922 113.397 109.1112 99.0126 112.1917 112.1976 112.5584 112.5612 108.2131 99.0123 112.1922 112.1983 112.5585 112.5604 108.2129 127.5457 115.1514 117.3029 127.5468 115.1499 117.3033 126.0175 117.8428 116.1397 126.0174 117.8427 116.1399</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0004</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">4 4 4 5 5 5 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 4 4 4 12 12 12 1 1 2 2 13 13 1 1 2 2 14 14 1 1 1 15 15 15 16 16 16 3 3 19 19 4 4 20 20 7 7 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">2 7 13 2 7 13 2 7 13 2 8 14 2 8 14 2 8 14 6 15 16 6 15 16 6 15 16 1 7 13 1 7 13 1 7 13 1 8 14 1 8 14 1 8 14 5 17 18 5 17 18 5 17 18 9 19 9 19 9 19 10 20 10 20 10 20 2 17 18 2 17 18 2 17 18 10 21 10 21 9 22 9 22 8 22 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">33.0246 -85.0581 144.7835 -67.9042 174.0131 43.8546 158.7528 40.6701 -89.4883 -33.0244 85.0654 -144.7835 67.9073 -174.0029 -43.8518 -158.7547 -40.6649 89.4862 45.4285 -73.5313 164.3938 -45.4375 -164.3973 73.5278 -180.0014 61.0389 -61.036 -33.0241 85.0712 -144.7819 67.9073 -173.9974 -43.8505 -158.7511 -40.6558 89.4911 33.0241 -85.0607 144.7851 -67.905 174.0102 43.856 158.7502 40.6654 -89.4888 -45.4366 -164.3965 73.528 45.4281 -73.5318 164.3927 -180.0024 61.0377 -61.0378 47.9319 -132.0723 -47.9415 132.0543 180.0003 -0.0039 -47.9484 132.0494 47.9232 -132.0789 179.9884 -0.0137 0.005 118.6908 -118.6888 118.6903 -122.6238 -0.0034 -118.6884 -0.0026 122.6178 -0.0065 179.9953 -180.0022 -0.0004 0.0041 180.0009 -179.9937 0.003 0.0088 -179.988 -179.993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.7674"
                                 y3="0.0000"
                                 z3="-1.0145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.7670"
                                 y3="-0.0001"
                                 z3="1.0144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.2775"
                                 y3="-1.0773"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2776"
                                 y3="1.0773"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.2862"
                                 y3="-0.0003"
                                 z3="-0.7708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.2858"
                                 y3="0.0004"
                                 z3="0.7713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.1336"
                                 y3="-1.5242"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.1337"
                                 y3="1.5241"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.1971"
                                 y3="-0.7172"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.1972"
                                 y3="0.7172"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.3975"
                                 y3="0.0000"
                                 z3="-2.0389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.3967"
                                 y3="-0.0001"
                                 z3="2.0386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.8947"
                                 y3="-1.9889"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.8948"
                                 y3="1.9890"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.7720"
                                 y3="-0.8917"
                                 z3="-1.1803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.7723"
                                 y3="0.8905"
                                 z3="-1.1811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.7712"
                                 y3="0.8918"
                                 z3="1.1811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.7718"
                                 y3="-0.8904"
                                 z3="1.1818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.3044"
                                 y3="-2.5980"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.3045"
                                 y3="2.5980"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.1839"
                                 y3="-1.1752"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.1840"
                                 y3="1.1753"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.107</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12/c1-2-4-8-9-5-6-10(8)7(9)3-1/h1-4,7-10H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3/rA:22CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2s5;s3;s4;s7;s8s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.028900 0.000000 1.558582 1.558713 0.000000 1.558681 1.558690 2.154600 0.000000 1.538227 2.344122 2.405925 2.406174 0.000000 2.344061 1.538132 2.406257 2.405751 1.542100 0.000000 2.639355 2.638971 1.480177 2.959609 3.822491 3.822513 0.000000 2.639254 2.639216 2.959521 1.480337 3.822719 3.822304 3.048300 0.000000 3.214414 3.213801 2.500663 3.056856 4.605271 4.604974 1.335021 2.480775 0.000000 3.214411 3.214033 3.056856 2.500861 4.605411 4.604997 2.480951 1.334961 1.434400 0.000000 1.089138 3.075577 2.308867 2.309038 2.274921 3.385691 2.970617 2.970411 3.377079 3.376975 0.000000 3.075522 1.089086 2.309043 2.308955 3.385696 2.274807 2.969948 2.970256 3.375900 3.376200 4.077500 0.000000 2.236232 2.236302 1.100886 3.127682 2.546493 2.547094 2.080852 4.056547 3.343120 4.108871 2.891233 2.891372 0.000000 2.236417 2.236484 3.127820 1.100969 2.547046 2.546432 4.056720 2.081092 4.108937 3.343343 2.891460 2.891455 3.977900 0.000000 2.200236 3.103495 2.765751 3.389965 1.094662 2.200222 4.128786 4.741622 5.110403 5.354868 2.677793 4.098575 2.474013 3.635302 0.000000 2.200084 3.103968 3.389772 2.766439 1.094607 2.200188 4.741501 4.129476 5.354936 5.110867 2.677403 4.099160 3.634673 2.475218 1.782200 0.000000 3.103414 2.200021 3.389926 2.765445 2.200223 1.094597 4.741257 4.128408 5.354174 5.109842 4.098556 2.677507 3.635265 2.473807 2.959237 2.362201 0.000000 3.103895 2.199973 2.766555 3.389656 2.200166 1.094637 4.129225 4.741318 5.110373 5.354623 4.099149 2.677282 2.475345 3.634656 2.362100 2.958868 1.782200 0.000000 3.474388 3.473987 2.194296 4.001319 4.498304 4.498441 1.087299 4.125633 2.081903 3.433314 3.715318 3.714607 2.281895 5.086949 4.574040 5.494028 5.493995 4.574682 0.000000 3.474243 3.474401 4.001319 2.194441 4.498611 4.498178 4.125741 1.087398 3.433262 2.081904 3.714980 3.715177 5.086859 2.282061 5.494320 4.574870 4.573714 5.493926 5.196000 0.000000 4.245503 4.244792 3.462784 4.129859 5.647782 5.647445 2.079791 3.389623 1.087905 2.134187 4.285683 4.284274 4.158977 5.162166 6.078457 6.414035 6.413212 6.078380 2.357304 4.215351 0.000000 4.245456 4.245136 4.129914 3.462987 5.647929 5.647491 3.389903 2.079758 2.134368 1.087948 4.285461 4.284772 5.162166 4.159173 6.413992 6.078929 6.077830 6.413701 4.215530 2.357243 2.350500 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="124">1.17435 0.81402 0.72978 0.58996 0.85798 0.85014 0.90088 0.05214 0.01554 0.26452 1.17435 0.81402 0.72979 0.58993 0.85804 0.85011 0.90085 0.05221 0.01558 0.26447 1.17428 0.81405 0.72747 0.55198 0.89966 0.89488 0.85303 0.09726 0.08127 0.07295 1.17428 0.81405 0.72746 0.55211 0.89958 0.89483 0.85301 0.09733 0.08131 0.07297 1.17427 0.81420 0.72517 0.60603 0.86951 0.93260 0.86776 0.10418 0.30040 0.09949 1.17427 0.81420 0.72517 0.60601 0.86953 0.93261 0.86778 0.10414 0.30045 0.09949 1.17438 0.81402 0.75355 0.49984 0.91317 0.94122 0.75941 0.01380 0.12364 0.24815 1.17438 0.81402 0.75355 0.49987 0.91315 0.94118 0.75938 0.01373 0.12361 0.24812 1.17436 0.81405 0.75274 0.51264 0.95008 0.91711 0.77420 0.09980 -0.00668 0.24811 1.17436 0.81405 0.75273 0.51265 0.95007 0.91712 0.77423 0.09982 -0.00662 0.24811 0.52344 0.20295 0.52346 0.20289 0.52442 0.25541 0.52439 0.25547 0.52020 0.24677 0.52023 0.24671 0.52023 0.24672 0.52022 0.24673 0.52221 0.25862 0.52217 0.25872 0.52287 0.26876 0.52285 0.26877</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0001 0.0007 -0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3527 2.4006 -3.7533 0.0001 0.0007 -0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.5413 -0.0010 -0.0016 4.3265 0.0031 0.0002 -1.9390 0.0003 -0.0019 -0.0029</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.769673"
                                 y3="-0.000079"
                                 z3="-1.034466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.769469"
                                 y3="0.00011"
                                 z3="1.034585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.299249"
                                 y3="-1.112083"
                                 z3="0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.299243"
                                 y3="1.112117"
                                 z3="-0.000107">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.305346"
                                 y3="0.000004"
                                 z3="-0.790732">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.305182"
                                 y3="0.000047"
                                 z3="0.791175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.146622"
                                 y3="-1.53865"
                                 z3="0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.146652"
                                 y3="1.538633"
                                 z3="-0.000383">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.25563"
                                 y3="-0.732407"
                                 z3="0.000118">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.255645"
                                 y3="0.73237"
                                 z3="-0.000246">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
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                                 z3="2.068393">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.942388"
                                 y3="-2.012106"
                                 z3="0.000233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.94234"
                                 y3="2.012165"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.79502"
                                 y3="-0.894773"
                                 z3="-1.214363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.795045"
                                 y3="0.894718"
                                 z3="-1.214459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.794765"
                                 y3="0.894826"
                                 z3="1.214908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.794815"
                                 y3="-0.894663"
                                 z3="1.214988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.313107"
                                 y3="-2.62485"
                                 z3="0.000461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.31315"
                                 y3="2.624832"
                                 z3="-0.000769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.24221"
                                 y3="-1.216587"
                                 z3="0.000301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.24223"
                                 y3="1.216533"
                                 z3="-0.000479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.107</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12/c1-2-4-8-9-5-6-10(8)7(9)3-1/h1-4,7-10H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3/rA:22CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2s5;s3;s4;s7;s8s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.069050 0.000000 1.590028 1.590041 0.000000 1.590026 1.590051 2.224200 0.000000 1.554894 2.385518 2.426228 2.426176 0.000000 2.385530 1.554884 2.426189 2.426236 1.581907 0.000000 2.666449 2.666292 1.507482 3.019452 3.861234 3.861109 0.000000 2.666320 2.666408 3.019424 1.507490 3.861129 3.861214 3.077282 0.000000 3.280111 3.279928 2.582937 3.151134 4.686616 4.686499 1.371104 2.527341 0.000000 3.280037 3.279999 3.151109 2.582955 4.686562 4.686554 2.527343 1.371104 1.464777 0.000000 1.098463 3.125033 2.350501 2.350471 2.295188 3.436844 3.005635 3.005383 3.443831 3.443679 0.000000 3.125019 1.098463 2.350480 2.350502 3.436844 2.295206 3.005295 3.005515 3.443420 3.443560 4.136760 0.000000 2.269072 2.269096 1.106196 3.189735 2.555752 2.555691 2.141991 4.119688 3.444554 4.214209 2.936452 2.936459 0.000000 2.269105 2.269105 3.189748 1.106192 2.555712 2.555795 4.119715 2.141990 4.214225 3.444558 2.936446 2.936469 4.024271 0.000000 2.221457 3.156174 2.784067 3.425045 1.104478 2.250072 4.174484 4.788736 5.197153 5.443426 2.696725 4.162009 2.481114 3.654741 0.000000 2.221528 3.156180 3.425114 2.784051 1.104474 2.250104 4.788888 4.174396 5.443533 5.197128 2.696797 4.162005 3.654783 2.481099 1.789491 0.000000 3.156190 2.221454 3.425060 2.784082 2.250073 1.104478 4.788719 4.174469 5.443354 5.197080 4.162007 2.696750 3.654722 2.481167 3.017287 2.429367 0.000000 3.156188 2.221529 2.784073 3.425129 2.250094 1.104474 4.174365 4.788864 5.197041 5.443453 4.162001 2.696841 2.481087 3.654829 2.429351 3.017299 1.789489 0.000000 3.506917 3.506700 2.210917 4.069962 4.539718 4.539529 1.098885 4.166809 2.114164 3.487019 3.754887 3.754419 2.337244 5.156447 4.620137 5.544393 5.544151 4.619918 0.000000 3.506684 3.506911 4.069934 2.210908 4.539523 4.539714 4.166811 1.098886 3.487022 2.114169 3.754423 3.754837 5.156418 2.337219 5.544140 4.619913 4.620147 5.544392 5.249682 0.000000 4.318083 4.317831 3.543000 4.238484 5.734213 5.734042 2.120191 3.461589 1.098985 2.184432 4.360605 4.360039 4.259543 5.285385 6.166613 6.510122 6.509870 6.166422 2.388440 4.298578 0.000000 4.317944 4.317960 4.238458 3.543012 5.734112 5.734138 3.461590 2.120188 2.184433 1.098983 4.360320 4.360305 5.285370 4.259537 6.509956 6.166523 6.166520 6.510025 4.298575 2.388442 2.433120 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7630802 1.2297002 1.0456012</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3510 LenP2D= 12998.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 124 RedAO= T EigKep= 1.20D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-387.437640341302</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.495974200071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058333858769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.626527662679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130553462608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.627918940428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001391277749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.630033354296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002114413868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.630215895076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182540780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.630229329786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013434710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.630222914479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006415307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.630223059988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.630223054959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.630223086323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.630223087355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.630223087701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.630223087708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.630223087707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-387.630223088</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.862941630582e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.950122301122e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.509339489006e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=31114831.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66458 IEndB=       66458 NGot=  2818572288 MDV=  2788470706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2788470706 LenY=  2788454889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   7750 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.69315671e-01 4.32706039e-05 6.69501093e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006765550 -0.000011256 -0.018734665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006765213 0.000062733 0.018637593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016593419 -0.028327252 0.000079327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016479862 0.028345317 -0.000006833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001870351 0.000022779 -0.010708490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001906157 -0.000096215 0.010721985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015648715 -0.009851719 -0.000019344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015787870 0.009984786 -0.000009379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030475719 0.000493224 -0.000002414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030485362 -0.000536721 0.000000312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001091072 0.000008030 -0.006475168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001109834 -0.000005980 0.006503404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005540813 -0.002008091 -0.000007543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005504942 0.001962329 0.000007592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002646068 -0.003850614 -0.004427880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002680143 0.003874933 -0.004439869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002673090 0.003881880 0.004440694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002681650 -0.003855997 0.004434867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000124415 -0.007031536 0.000002937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000138330 0.006970706 -0.000003490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006803610 -0.004236714 0.000004142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006779467 0.004205380 0.000002224</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030485362</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009752649</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640107294765</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640147173187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039878422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640140092295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007080892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640154785278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014692983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640155441044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000655766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640155447334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640155448593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640155448621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640155448626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640155448640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-387.640155449</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.855054542970e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.931928661894e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.423398950653e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=31113389.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66458 IEndB=       66458 NGot=  2818572288 MDV=  2788470706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2788470706 LenY=  2788454889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   7750 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="124">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124</array>
                     <array dataType="xsd:string" dictRef="x:label" size="124">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="124">-9.905532 -9.905514 -9.901974 -9.901972 -9.895499 -9.895489 -9.893038 -9.892962 -9.892902 -9.892846 -0.812328 -0.720677 -0.675804 -0.645390 -0.616249 -0.578891 -0.558468 -0.491262 -0.457128 -0.448124 -0.445958 -0.441165 -0.382526 -0.382239 -0.364612 -0.346788 -0.326888 -0.303232 -0.297839 -0.295304 -0.290874 -0.277755 -0.273600 -0.259492 -0.240018 -0.175981 -0.062305 0.046376 0.079848 0.084391 0.093502 0.103430 0.120147 0.129634 0.140176 0.144944 0.156041 0.162827 0.163681 0.181975 0.187414 0.193483 0.200818 0.204197 0.219052 0.248488 0.249656 0.260833 0.265480 0.268549 0.295253 0.305757 0.315653 0.316699 0.320732 0.335613 0.335657 0.341760 0.354010 0.370028 0.385744 0.388687 0.400884 0.416912 0.422415 0.429196 0.429676 0.466029 0.472429 0.485245 0.487700 0.488494 0.502455 0.517223 0.556376 0.573661 0.605030 0.632346 0.641400 0.668460 0.714221 0.784659 0.856242 0.921902 0.922904 0.946363 0.976028 0.984547 0.995072 1.005729 1.047316 1.047852 1.115344 1.119247 1.165641 1.166939 1.189423 1.212451 1.232952 1.277887 1.366559 1.404243 1.453888 1.483025 22.395723 22.534775 22.564428 22.579603 22.623946 22.632176 22.666644 22.689133 22.699851 22.748391</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="124">15.957465 15.959154 15.957404 15.957809 15.955374 15.956674 15.956215 15.958869 15.957699 15.956213 1.274978 1.493174 1.542566 1.465200 1.435350 1.455466 1.420384 1.350818 1.281076 1.233488 1.005444 1.070561 1.118443 1.115060 1.135796 1.041161 1.360388 1.204004 1.344178 1.278490 1.166444 1.136112 1.368181 1.352107 1.274257 1.256723 1.369479 1.511469 1.140457 1.130030 1.059729 1.140140 1.110175 1.342611 1.229986 1.208582 1.307190 1.247778 1.116009 1.334708 1.692486 1.410132 1.160106 1.655065 1.039204 1.601267 1.097303 1.488639 1.106456 1.570938 1.284145 1.191551 1.385237 1.389455 1.286355 1.298632 1.891655 1.203134 1.824560 2.131179 1.588658 1.586244 2.048482 1.280242 2.003690 1.629920 2.077353 2.176019 2.986305 1.515094 1.889750 1.984362 1.394001 2.873419 1.641768 1.819969 1.897177 1.831484 2.168902 1.419743 2.918573 2.465157 2.641767 3.004739 2.955396 3.083694 3.106483 3.020608 2.894067 3.053119 3.101386 3.114582 2.642434 3.037894 2.558822 2.533972 2.729268 2.633661 2.605384 2.669627 3.039984 2.732924 3.075713 2.851325 57.411926 57.400219 57.411058 57.413308 57.399225 57.423065 57.369215 57.359649 57.405482 57.386950</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.855054542970D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT253.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-19T04:57:46.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.249305 -0.249355 -0.166822 -0.166931 -0.493618 -0.493660 -0.241180 -0.240991 -0.236406 -0.236522 0.273604 0.273655 0.220169 0.220135 0.233024 0.233065 0.233053 0.233053 0.219177 0.219104 0.208368 0.208384</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.89549 -9.89304 -9.89296 -9.89290 -9.89285 -0.81233 -0.72068 -0.67580 -0.64539 -0.61625 -0.57889 -0.55847 -0.49126 -0.45713 -0.44812 -0.44596 -0.44116 -0.38253 -0.38224 -0.36461 -0.34679 -0.32689 -0.30323 -0.29784 -0.29530 -0.29087 -0.27776 -0.27360 -0.25949 -0.24002 -0.17598</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.06230 0.04638 0.07985 0.08439 0.09350 0.10343 0.12015 0.12963 0.14018 0.14494 0.15604 0.16283 0.16368 0.18197 0.18741 0.19348 0.20082 0.20420 0.21905 0.24849 0.24966 0.26083 0.26548 0.26855 0.29525 0.30576 0.31565 0.31670 0.32073 0.33561 0.33566 0.34176 0.35401 0.37003 0.38574 0.38869 0.40088 0.41691 0.42242 0.42920 0.42968 0.46603 0.47243 0.48525 0.48770 0.48849 0.50246 0.51722 0.55638 0.57366 0.60503 0.63235 0.64140 0.66846 0.71422 0.78466 0.85624 0.92190 0.92290 0.94636 0.97603 0.98455 0.99507 1.00573 1.04732 1.04785 1.11534 1.11925 1.16564 1.16694 1.18942 1.21245 1.23295 1.27789 1.36656 1.40424 1.45389 1.48302 22.39572 22.53478 22.56443 22.57960 22.62395 22.63218 22.66664 22.68913 22.69985 22.74839</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="124">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="124">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="124">-9.90553 -9.90551 -9.90197 -9.90197 -9.89550 -9.89549 -9.89304 -9.89296 -9.89290 -9.89285 -0.81233 -0.72068 -0.67580 -0.64539 -0.61625 -0.57889 -0.55847 -0.49126 -0.45713 -0.44812 -0.44596 -0.44116 -0.38253 -0.38224 -0.36461 -0.34679 -0.32689 -0.30323 -0.29784 -0.29530 -0.29087 -0.27776 -0.27360 -0.25949 -0.24002 -0.17598 -0.06230 0.04638 0.07985 0.08439 0.09350 0.10343 0.12015 0.12963 0.14018 0.14494 0.15604 0.16283 0.16368 0.18197 0.18741 0.19348 0.20082 0.20420 0.21905 0.24849 0.24966 0.26083 0.26548 0.26855 0.29525 0.30576 0.31565 0.31670 0.32073 0.33561 0.33566 0.34176 0.35401 0.37003 0.38574 0.38869 0.40088 0.41691 0.42242 0.42920 0.42968 0.46603 0.47243 0.48525 0.48770 0.48849 0.50246 0.51722 0.55638 0.57366 0.60503 0.63235 0.64140 0.66846 0.71422 0.78466 0.85624 0.92190 0.92290 0.94636 0.97603 0.98455 0.99507 1.00573 1.04732 1.04785 1.11534 1.11925 1.16564 1.16694 1.18942 1.21245 1.23295 1.27789 1.36656 1.40424 1.45389 1.48302 22.39572 22.53478 22.56443 22.57960 22.62395 22.63218 22.66664 22.68913 22.69985 22.74839</array>
                        <matrix cols="124"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               size="124">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="124">1.17442 0.81404 0.72843 0.60778 0.84857 0.83488 0.89127 0.05028 0.02837 0.25648 1.17442 0.81404 0.72843 0.60778 0.84859 0.83487 0.89124 0.05032 0.02838 0.25644 1.17437 0.81407 0.72624 0.58075 0.88519 0.88422 0.83909 0.10260 0.08449 0.08624 1.17437 0.81407 0.72624 0.58076 0.88518 0.88422 0.83909 0.10260 0.08450 0.08625 1.17433 0.81422 0.72360 0.62647 0.86196 0.92514 0.85306 0.10661 0.28780 0.10953 1.17433 0.81422 0.72360 0.62647 0.86196 0.92514 0.85307 0.10659 0.28780 0.10954 1.17445 0.81407 0.75367 0.52013 0.89776 0.92916 0.75054 0.00114 0.11286 0.25645 1.17445 0.81407 0.75367 0.52013 0.89776 0.92916 0.75053 0.00114 0.11286 0.25644 1.17442 0.81412 0.75175 0.54029 0.93533 0.90084 0.76680 0.09580 0.00123 0.25867 1.17442 0.81412 0.75175 0.54029 0.93533 0.90084 0.76681 0.09581 0.00123 0.25867 0.51863 0.21756 0.51863 0.21755 0.52045 0.26270 0.52045 0.26269 0.51611 0.25625 0.51611 0.25623 0.51611 0.25625 0.51611 0.25624 0.51737 0.27842 0.51737 0.27842 0.51704 0.27915 0.51704 0.27915</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.234517 -0.234519 -0.177260 -0.177272 -0.482719 -0.482722 -0.210221 -0.210209 -0.239265 -0.239273 0.263810 0.263814 0.216854 0.216857 0.227647 0.227658 0.227647 0.227657 0.204207 0.204203 0.203811 0.203813</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.14561250e-01 1.06927580e-05 8.27730893e-06</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7995 0.0000 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7995</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.4968 -56.4710 -62.6702</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 -0.0001 -0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3826 2.4083 -3.7909 0.0000 -0.0001 -0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.2612 -0.0011 -0.0050 3.6947 -0.0005 -0.0025 -3.2963 -0.0003 -0.0026 -0.0032</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1029.1558 -399.6064 -228.0175 0.0036 0.0230 0.0030 0.0106 0.0277 0.0313 -234.1543 -233.0161 -120.5183 -0.0021 0.0055 0.0011</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-387.6401554</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.674E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.537E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.0279079,1.790503,-2.8184109,-0.0000269,-0.0000771,-0.0014983</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3145613 0.0000107 0.0000083</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.76967324"
                        y3="-0.00007857"
                        z3="-1.03446586">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000197402 0.000008858 -0.000435921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000200120 -0.000002863 0.000425703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000248225 -0.001066951 0.000005559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000257571 0.001060235 0.000007759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011731 -0.000021157 0.000019068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000015284 0.000020312 -0.000019483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000660061 0.001349732 -0.000005212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000664978 -0.001346139 0.000003331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000252147 0.000079653 -0.000000418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000249832 -0.000080463 -0.000001904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000076110 -0.000000943 -0.000035638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000078167 -0.000000127 0.000036099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000144790 0.000413528 0.000000075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000141782 -0.000413351 -0.000001360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000069871 0.000048824 -0.000053162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000077404 -0.000045912 -0.000053379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000070291 -0.000048689 0.000053060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000078038 0.000045996 0.000054179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000059230 -0.000178120 0.000000599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000060959 0.000177446 0.000002019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000301183 -0.000187913 -0.000001172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000300147 0.000188042 0.000000198</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.76946934"
                        y3="0.00010953"
                        z3="1.03458461"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.29924898"
                        y3="-1.11208295"
                        z3="0.00010418"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.29924258"
                        y3="1.11211727"
                        z3="-0.00010727"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.30534556"
                        y3="0.00000419"
                        z3="-0.79073182"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.30518244"
                        y3="0.00004653"
                        z3="0.79117468"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.14662234"
                        y3="-1.53864979"
                        z3="0.00021261"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.14665204"
                        y3="1.53863256"
                        z3="-0.00038258"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.25563043"
                        y3="-0.73240718"
                        z3="0.00011795"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.25564497"
                        y3="0.73236985"
                        z3="-0.00024616"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.39863722"
                        y3="-0.00014784"
                        z3="-2.06836747"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.3981738"
                        y3="0.00019113"
                        z3="2.06839288"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.94238774"
                        y3="-2.01210596"
                        z3="0.00023313"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.94233959"
                        y3="2.01216508"
                        z3="-0.00010728"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.79502011"
                        y3="-0.89477298"
                        z3="-1.21436333"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.79504477"
                        y3="0.89471791"
                        z3="-1.2144586"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.79476543"
                        y3="0.89482586"
                        z3="1.21490804"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.79481501"
                        y3="-0.89466339"
                        z3="1.21498799"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.31310666"
                        y3="-2.62484982"
                        z3="0.00046078"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.3131496"
                        y3="2.62483182"
                        z3="-0.00076916"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.24220968"
                        y3="-1.21658669"
                        z3="0.00030119"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.24223008"
                        y3="1.21653344"
                        z3="-0.00047852"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.107</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12/c1-2-4-8-9-5-6-10(8)7(9)3-1/h1-4,7-10H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3/rA:22CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2s5;s3;s4;s7;s8s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144151</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.76967"
                        y3="-0.00008"
                        z3="-1.03447"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.76947"
                        y3="0.00011"
                        z3="1.03459"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.29925"
                        y3="-1.11208"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.29924"
                        y3="1.11212"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.30535"
                        y3="0.0000"
                        z3="-0.79073"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.30518"
                        y3="0.00005"
                        z3="0.79118"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.14662"
                        y3="-1.53865"
                        z3="0.00021"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.14665"
                        y3="1.53863"
                        z3="-0.00038"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.25563"
                        y3="-0.73241"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.25565"
                        y3="0.73237"
                        z3="-0.00025"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.39864"
                        y3="-0.00015"
                        z3="-2.06837"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.39817"
                        y3="0.00019"
                        z3="2.06839"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.94239"
                        y3="-2.01211"
                        z3="0.00023"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.94234"
                        y3="2.01216"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.79502"
                        y3="-0.89477"
                        z3="-1.21436"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.79505"
                        y3="0.89472"
                        z3="-1.21446"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.79477"
                        y3="0.89483"
                        z3="1.21491"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.79482"
                        y3="-0.89466"
                        z3="1.21499"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.31311"
                        y3="-2.62485"
                        z3="0.00046"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.31315"
                        y3="2.62483"
                        z3="-0.00077"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.24221"
                        y3="-1.21659"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.24223"
                        y3="1.21653"
                        z3="-0.00048"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 12"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.107</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12/c1-2-4-8-9-5-6-10(8)7(9)3-1/h1-4,7-10H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3/rA:22CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2s5;s3;s4;s7;s8s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23303.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000144151-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000144151</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001350 0.000354 0.006680 0.001899</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.144082e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">516.4431412098</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.769673"
                                 y3="-0.000079"
                                 z3="-1.034466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.769469"
                                 y3="0.00011"
                                 z3="1.034585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.299249"
                                 y3="-1.112083"
                                 z3="0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.299243"
                                 y3="1.112117"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.305346"
                                 y3="0.000004"
                                 z3="-0.790732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.305182"
                                 y3="0.000047"
                                 z3="0.791175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.146622"
                                 y3="-1.53865"
                                 z3="0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.146652"
                                 y3="1.538633"
                                 z3="-0.000383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.25563"
                                 y3="-0.732407"
                                 z3="0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.255645"
                                 y3="0.73237"
                                 z3="-0.000246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.398637"
                                 y3="-0.000148"
                                 z3="-2.068367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.398174"
                                 y3="0.000191"
                                 z3="2.068393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.942388"
                                 y3="-2.012106"
                                 z3="0.000233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.94234"
                                 y3="2.012165"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.79502"
                                 y3="-0.894773"
                                 z3="-1.214363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.795045"
                                 y3="0.894718"
                                 z3="-1.214459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.794765"
                                 y3="0.894826"
                                 z3="1.214908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.794815"
                                 y3="-0.894663"
                                 z3="1.214988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.313107"
                                 y3="-2.62485"
                                 z3="0.000461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.31315"
                                 y3="2.624832"
                                 z3="-0.000769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.24221"
                                 y3="-1.216587"
                                 z3="0.000301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.24223"
                                 y3="1.216533"
                                 z3="-0.000479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.107</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12/c1-2-4-8-9-5-6-10(8)7(9)3-1/h1-4,7-10H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3/rA:22CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2s5;s3;s4;s7;s8s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.069051 0.000000 1.590027 1.590041 0.000000 1.590026 1.590050 2.224200 0.000000 1.554895 2.385519 2.426228 2.426177 0.000000 2.385530 1.554884 2.426189 2.426235 1.581907 0.000000 2.666449 2.666292 1.507482 3.019452 3.861235 3.861109 0.000000 2.666320 2.666408 3.019425 1.507491 3.861129 3.861213 3.077283 0.000000 3.280111 3.279928 2.582936 3.151134 4.686616 4.686498 1.371104 2.527342 0.000000 3.280037 3.279999 3.151109 2.582956 4.686562 4.686554 2.527343 1.371104 1.464777 0.000000 1.098462 3.125032 2.350500 2.350471 2.295189 3.436844 3.005634 3.005382 3.443830 3.443678 0.000000 3.125019 1.098462 2.350481 2.350502 3.436845 2.295205 3.005294 3.005516 3.443419 3.443560 4.136760 0.000000 2.269071 2.269096 1.106196 3.189734 2.555752 2.555691 2.141991 4.119689 3.444553 4.214210 2.936451 2.936459 0.000000 2.269105 2.269105 3.189748 1.106192 2.555712 2.555794 4.119715 2.141990 4.214224 3.444559 2.936446 2.936469 4.024271 0.000000 2.221457 3.156175 2.784067 3.425044 1.104477 2.250073 4.174484 4.788736 5.197152 5.443426 2.696725 4.162009 2.481113 3.654741 0.000000 2.221529 3.156181 3.425115 2.784051 1.104474 2.250104 4.788888 4.174396 5.443533 5.197128 2.696797 4.162005 3.654783 2.481099 1.789491 0.000000 3.156190 2.221454 3.425060 2.784081 2.250073 1.104478 4.788718 4.174469 5.443353 5.197079 4.162007 2.696749 3.654722 2.481166 3.017287 2.429367 0.000000 3.156188 2.221529 2.784073 3.425128 2.250094 1.104474 4.174365 4.788864 5.197041 5.443453 4.162000 2.696841 2.481087 3.654828 2.429351 3.017300 1.789489 0.000000 3.506917 3.506701 2.210917 4.069963 4.539719 4.539530 1.098885 4.166809 2.114164 3.487019 3.754887 3.754419 2.337245 5.156447 4.620138 5.544394 5.544151 4.619918 0.000000 3.506685 3.506911 4.069934 2.210909 4.539524 4.539713 4.166811 1.098886 3.487022 2.114169 3.754424 3.754837 5.156418 2.337220 5.544140 4.619914 4.620147 5.544392 5.249682 0.000000 4.318083 4.317831 3.543001 4.238485 5.734213 5.734042 2.120192 3.461589 1.098986 2.184432 4.360605 4.360040 4.259544 5.285385 6.166613 6.510123 6.509870 6.166423 2.388439 4.298578 0.000000 4.317944 4.317959 4.238458 3.543012 5.734112 5.734138 3.461590 2.120188 2.184433 1.098983 4.360319 4.360305 5.285370 4.259537 6.509955 6.166523 6.166520 6.510025 4.298574 2.388442 2.433120 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.708333"
                                 y3="0.000176"
                                 z3="-1.034539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.708249"
                                 y3="-0.000175"
                                 z3="1.034512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.237957"
                                 y3="-1.112093"
                                 z3="-0.000232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.237975"
                                 y3="1.112107"
                                 z3="0.000137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.24402"
                                 y3="0.000178"
                                 z3="-0.790894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.243948"
                                 y3="-0.000191"
                                 z3="0.791013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.207919"
                                 y3="-1.538644"
                                 z3="-0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.207915"
                                 y3="1.538639"
                                 z3="0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.316918"
                                 y3="-0.732388"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.316917"
                                 y3="0.732389"
                                 z3="0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.337237"
                                 y3="0.00038"
                                 z3="-2.068419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.337014"
                                 y3="-0.000359"
                                 z3="2.068341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.881086"
                                 y3="-2.012123"
                                 z3="-0.000375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.881082"
                                 y3="2.012148"
                                 z3="0.000334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.73366"
                                 y3="-0.894494"
                                 z3="-1.214787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.733704"
                                 y3="0.894997"
                                 z3="-1.214416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.733565"
                                 y3="0.894472"
                                 z3="1.214951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.733595"
                                 y3="-0.895017"
                                 z3="1.214564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.374416"
                                 y3="-2.624842"
                                 z3="-0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.374401"
                                 y3="2.62484"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.303504"
                                 y3="-1.216557"
                                 z3="0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.303497"
                                 y3="1.216563"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.107</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12/c1-2-4-8-9-5-6-10(8)7(9)3-1/h1-4,7-10H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3/rA:22CCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2s5;s3;s4;s7;s8s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7630795 1.2297003 1.0456012</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3510 LenP2D= 12998.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 124 RedAO= T EigKep= 1.20D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-387.470938200721</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.522802586014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051864385293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.637001486033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114198900019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.637682104385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000680618352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.639997437454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002315333069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640230255081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000232817628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640244132222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013877141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640245425256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001293034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640155268969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000090156287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640155437892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640155426048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640155445772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640155446965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640155447080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640155447078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-387.640155447078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-387.640155447</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.855054529246e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.931928633790e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.423398842089e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=31113349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66418 IEndB=       66418 NGot=   402653184 MDV=   372551642</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   372551642 LenY=   372535825</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   7750 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652836 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=31115520.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 4.59D-15 1.45D-09 XBig12= 2.18D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 4.59D-15 1.45D-09 XBig12= 5.95D+01 2.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 4.59D-15 1.45D-09 XBig12= 1.64D-01 6.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 4.59D-15 1.45D-09 XBig12= 5.68D-05 1.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 4 Test12= 4.59D-15 1.45D-09 XBig12= 8.91D-09 1.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.59D-15 1.45D-09 XBig12= 2.08D-12 2.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.59D-15 1.45D-09 XBig12= 8.47D-16 4.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 302 with 69 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 97.42 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">120.580 0.000 101.223 0.001 0.001 70.457</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">204.116 0.000 211.318 0.004 0.006 116.186</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT654.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-19T05:00:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.90553 -9.90551 -9.90197 -9.90197 -9.89550 -9.89549 -9.89304 -9.89296 -9.89290 -9.89285 -0.81233 -0.72068 -0.67580 -0.64539 -0.61625 -0.57889 -0.55847 -0.49126 -0.45713 -0.44812 -0.44596 -0.44116 -0.38253 -0.38224 -0.36461 -0.34679 -0.32689 -0.30323 -0.29784 -0.29530 -0.29087 -0.27776 -0.27360 -0.25949 -0.24002 -0.17598</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.06231 0.04638 0.07985 0.08439 0.09350 0.10343 0.12015 0.12963 0.14018 0.14494 0.15604 0.16283 0.16368 0.18197 0.18741 0.19348 0.20082 0.20420 0.21905 0.24849 0.24966 0.26083 0.26548 0.26855 0.29525 0.30576 0.31565 0.31670 0.32073 0.33561 0.33566 0.34176 0.35401 0.37003 0.38574 0.38869 0.40088 0.41691 0.42241 0.42920 0.42968 0.46603 0.47243 0.48525 0.48770 0.48849 0.50246 0.51722 0.55638 0.57366 0.60503 0.63235 0.64140 0.66846 0.71422 0.78466 0.85624 0.92190 0.92290 0.94636 0.97603 0.98455 0.99507 1.00573 1.04732 1.04785 1.11534 1.11925 1.16564 1.16694 1.18942 1.21245 1.23295 1.27789 1.36656 1.40424 1.45389 1.48302 22.39572 22.53478 22.56443 22.57960 22.62395 22.63218 22.66664 22.68913 22.69985 22.74839</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.234517 -0.234519 -0.177260 -0.177272 -0.482719 -0.482722 -0.210222 -0.210209 -0.239265 -0.239273 0.263810 0.263814 0.216854 0.216857 0.227647 0.227658 0.227647 0.227657 0.204207 0.204204 0.203811 0.203813</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.029293 0.029294 0.039594 0.039585 -0.027414 -0.027418 -0.006015 -0.006006 -0.035454 -0.035460</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.14561383e-01 7.49078873e-06 -1.02374541e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.20580397e+02 3.35657124e-05 1.01222623e+02 1.11845217e-03 1.15649239e-03 7.04569028e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.8631 -0.0005 -0.0004 -0.0003 11.3034 18.5018 173.8443 180.2844 283.6864</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">173.8436 180.2844 283.6864 316.0711 382.5711 413.6476 438.1492 586.3505 632.9083 637.1438 695.0102 746.9559 776.5677 829.7253 844.4357 867.2949 889.4871 911.4346 915.4673 919.5766 931.3929 969.5983 974.8118 981.7036 1002.5173 1016.4165 1020.7597 1071.4375 1112.5939 1126.9584 1160.2007 1168.7658 1177.1093 1207.5299 1211.2907 1219.0787 1251.4630 1253.9850 1269.3736 1276.0510 1341.6423 1372.1705 1379.1145 1427.0303 1470.6200 1485.8562 1623.9028 1646.8204 3000.4583 3000.5333 3008.2141 3013.4760 3057.1279 3079.3714 3084.6028 3093.7564 3096.5984 3104.5438 3113.6679 3129.0928</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">3.7016 2.3317 3.0375 1.7070 5.6728 2.2972 4.8981 3.1129 5.4325 4.0079 1.4331 1.8967 2.3485 1.3801 2.0442 4.7439 3.2829 3.4676 3.8152 2.3801 1.9774 1.3468 3.3152 1.3062 1.7248 2.0025 1.3346 1.3404 1.2392 2.0069 1.6405 1.3651 1.3682 1.4401 1.7403 1.2224 1.0946 1.2368 1.4356 1.3905 1.3163 1.4477 1.4048 1.7386 1.0836 1.1027 8.1263 5.5191 1.0855 1.0578 1.0861 1.0621 1.1063 1.1059 1.0822 1.0860 1.0896 1.0959 1.0955 1.0984</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0659 0.0447 0.1440 0.1005 0.4892 0.2316 0.5540 0.6306 1.2821 0.9586 0.4079 0.6235 0.8344 0.5598 0.8588 2.1024 1.5303 1.6972 1.8839 1.1858 1.0107 0.7460 1.8561 0.7417 1.0213 1.2189 0.8193 0.9066 0.9038 1.5018 1.3010 1.0986 1.1170 1.2372 1.5044 1.0704 1.0100 1.1459 1.3629 1.3340 1.3960 1.6060 1.5742 2.0860 1.3808 1.4343 12.6260 8.8187 5.7577 5.6110 5.7906 5.6828 6.0916 6.1784 6.0667 6.1240 6.1561 6.2232 6.2575 6.3364</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.0427 0.0000 0.1030 0.0000 0.0034 9.9973 0.8344 0.0000 0.0008 0.0437 87.9694 0.0000 2.3216 6.8356 0.0000 10.1185 1.9066 2.0126 0.6443 15.9315 0.2026 0.6220 2.6356 0.0000 0.0000 2.7194 0.0000 0.0000 3.0495 4.8530 0.0051 0.7080 0.0000 4.2414 2.7411 0.0000 2.3519 0.4033 10.0519 0.8142 0.2450 7.2575 3.8378 0.3474 2.4283 3.1381 10.4710 0.1183 57.9637 38.3103 16.4394 97.7037 0.0000 61.5499 1.0812 4.4817 68.5282 0.8920 71.4593 49.5339</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.11 0.00 0.10 -0.11 0.00 0.10 0.00 0.00 0.15 0.00 0.00 0.15 0.09 0.00 -0.11 -0.09 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.22 0.00 0.00 -0.22 0.26 0.00 0.16 -0.26 0.00 0.16 0.00 0.00 0.10 0.00 0.00 0.10 0.15 0.00 -0.17 0.15 0.00 -0.17 -0.15 0.00 -0.17 -0.15 0.00 -0.17 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 -0.37 0.00 0.00 -0.37 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.00 0.11 0.00 0.00 -0.12 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.22 0.00 0.00 -0.22 0.00 0.00 0.00 -0.21 0.00 0.00 0.21 -0.03 0.15 -0.10 0.03 0.15 0.10 -0.03 -0.15 0.10 0.03 -0.15 -0.10 0.00 0.00 0.38 0.00 0.00 -0.38 0.00 0.00 0.37 0.00 0.00 -0.37 0.00 0.16 0.00 0.00 0.16 0.00 0.05 0.16 0.00 -0.05 0.16 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 -0.03 -0.03 0.00 0.03 -0.03 0.00 0.01 -0.11 0.00 -0.01 -0.11 0.00 0.00 0.21 0.00 0.00 0.21 0.00 -0.03 0.21 0.00 0.03 0.21 0.00 0.24 -0.29 -0.01 -0.24 -0.29 0.01 -0.24 -0.29 -0.01 0.24 -0.29 0.01 -0.16 -0.05 0.00 0.16 -0.05 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 0.00 0.17 0.00 0.00 -0.17 -0.22 0.35 -0.19 0.22 0.35 0.19 -0.22 -0.35 0.19 0.22 -0.35 -0.19 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 0.09 0.18 0.00 0.01 0.18 0.00 -0.01 -0.01 -0.06 0.00 -0.01 0.06 0.00 0.22 0.00 -0.02 0.22 0.00 0.02 -0.13 -0.19 0.00 -0.13 0.19 0.00 -0.27 -0.01 0.00 -0.27 0.01 0.00 0.26 0.00 0.04 0.26 0.00 -0.04 -0.18 0.06 0.00 -0.18 -0.06 0.00 0.21 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 -0.06 -0.17 0.00 -0.06 0.17 0.00 -0.21 0.12 0.00 -0.21 -0.12 0.00 0.03 0.00 0.09 -0.03 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.09 0.04 0.00 -0.04 -0.04 0.00 -0.04 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 0.08 0.00 0.00 0.08 0.12 0.00 0.12 -0.12 0.00 0.12 0.00 0.00 0.10 0.00 0.00 0.10 0.07 0.00 -0.07 0.07 0.00 -0.07 -0.07 0.00 -0.07 -0.07 0.00 -0.07 0.00 0.00 -0.61 0.00 0.00 -0.61 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.05 0.00 0.00 0.05 0.00 0.20 0.04 0.00 -0.20 0.04 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.23 -0.14 0.00 -0.23 -0.14 0.00 0.20 -0.10 0.00 -0.20 -0.10 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.20 0.03 0.00 -0.20 0.03 0.00 -0.14 0.19 -0.01 0.14 0.19 0.01 0.14 0.19 -0.01 -0.14 0.19 0.01 0.14 -0.15 0.00 -0.14 -0.15 0.00 0.29 0.09 0.00 -0.29 0.09 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 0.22 0.00 0.00 -0.22 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 0.00 0.13 0.00 0.00 -0.13 -0.05 0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 0.00 0.05 -0.02 0.00 0.00 0.00 -0.26 0.00 0.00 0.26 0.00 0.00 0.53 0.00 0.00 -0.53 0.06 0.00 -0.05 0.06 0.00 0.05 -0.09 0.17 0.00 -0.09 -0.17 0.00 0.16 0.00 -0.03 0.16 0.00 0.03 -0.16 0.32 0.00 -0.16 -0.32 0.00 0.02 0.04 0.00 0.02 -0.04 0.00 0.18 0.00 0.00 0.18 0.00 0.00 -0.01 0.11 0.00 -0.01 -0.11 0.00 0.14 0.00 0.01 0.14 0.00 0.01 0.14 0.00 -0.01 0.14 0.00 -0.01 -0.27 0.31 0.00 -0.27 -0.31 0.00 -0.10 -0.18 0.00 -0.10 0.18 0.00 0.21 0.00 0.05 -0.21 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 -0.15 0.20 0.00 0.17 -0.20 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.00 -0.02 -0.03 0.00 -0.02 0.00 0.00 -0.45 0.00 0.00 -0.45 0.25 0.01 0.09 0.25 -0.01 0.09 -0.25 0.01 0.09 -0.25 -0.01 0.09 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.00 0.12 0.03 0.00 -0.07 -0.03 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 0.03 -0.03 0.00 -0.09 0.03 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.05 -0.01 0.00 0.05 -0.01 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.05 0.00 0.00 -0.44 0.00 0.00 -0.44 0.00 0.00 -0.52 0.00 0.00 -0.52 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.03 0.00 0.00 -0.03 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               <property>
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      </module>
   </module>
</module>
